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Structural similarity of an ionic liquid and the mixture of the neutral molecules. / Shelepova, Ekaterina A.; Ludwig, Ralf; Paschek, Dietmar et al.
In: Journal of Molecular Liquids, Vol. 329, 115589, 01.05.2021.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Structural similarity of an ionic liquid and the mixture of the neutral molecules
AU - Shelepova, Ekaterina A.
AU - Ludwig, Ralf
AU - Paschek, Dietmar
AU - Medvedev, Nikolai N.
N1 - Funding Information: Financial support from grants RFBR (No. 18-03-00045 ) is gratefully acknowledged. Funding Information: This work has been supported by the Deutsche Forschungsgemeinschaft (DFG) within the projects LU 506/14-2 and LU 506/15-1 . Publisher Copyright: © 2021 Elsevier B.V. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.
PY - 2021/5/1
Y1 - 2021/5/1
N2 - Using coarse-grained molecular dynamics simulations we present a comparison between the structure of an ionic liquid (IL) and its neutral counterpart (a mixture of the same molecules at the same density, but without charges). We show that there is a surprising structural similarity between the two studied systems with respect to the packing of the molecules, regardless of the fact that the arrangement of anions and cations in the ionic liquid differs significantly from the arrangement of their analogues in the neutral mixture. Rather similar behavior was obtained for the computed total (all-grain) radial distribution functions of the entire systems, as well as for the sizes and shapes of the local voids defined by Delaunay simplices. This structural similarity was also observed for an IL with a modified charge distribution on the cations, and for an uncharged Lennard-Jones liquid, both at the same density. We would like to emphasize that the overall structure of a dense disordered molecular system is determined, above all, by the impenetrability of atoms, i.e. by the geometric laws of atomic packings.
AB - Using coarse-grained molecular dynamics simulations we present a comparison between the structure of an ionic liquid (IL) and its neutral counterpart (a mixture of the same molecules at the same density, but without charges). We show that there is a surprising structural similarity between the two studied systems with respect to the packing of the molecules, regardless of the fact that the arrangement of anions and cations in the ionic liquid differs significantly from the arrangement of their analogues in the neutral mixture. Rather similar behavior was obtained for the computed total (all-grain) radial distribution functions of the entire systems, as well as for the sizes and shapes of the local voids defined by Delaunay simplices. This structural similarity was also observed for an IL with a modified charge distribution on the cations, and for an uncharged Lennard-Jones liquid, both at the same density. We would like to emphasize that the overall structure of a dense disordered molecular system is determined, above all, by the impenetrability of atoms, i.e. by the geometric laws of atomic packings.
KW - Coarse grained models
KW - Ionic liquids
KW - Liquid structure
KW - Molecular dynamics simulation
KW - Voronoi-Delaunay tessellation
UR - http://www.scopus.com/inward/record.url?scp=85101290494&partnerID=8YFLogxK
U2 - 10.1016/j.molliq.2021.115589
DO - 10.1016/j.molliq.2021.115589
M3 - Article
AN - SCOPUS:85101290494
VL - 329
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
SN - 0167-7322
M1 - 115589
ER -
ID: 27965690